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Showing structure for FDB000823 (2,4,6-Trihydroxybenzoic acid)
66520 -OEChem-09042102163D 18 18 0 0 0 0 0 0 0999 V2000 0.5466 2.3995 -0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 -2.4001 -0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.0006 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 0.0012 1.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 -0.0007 -1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -0.0003 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 1.2079 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -1.2081 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 1.2080 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 -1.2079 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 0.0002 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -0.0004 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 2.1530 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 -2.1449 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 2.2566 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -3.1243 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 0.9208 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 0.0020 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66520 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.53 10 -0.15 11 0.08 12 0.63 13 0.15 14 0.15 15 0.45 16 0.45 17 0.45 18 0.5 2 -0.53 3 -0.53 4 -0.65 5 -0.57 6 0.09 7 0.08 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 donor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 12 anion 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 15 > <PUBCHEM_CONFORMER_ID> 000103D800000001 > <PUBCHEM_MMFF94_ENERGY> 35.5314 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.578 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411972568321508185 11206711 2 18336260172237758157 13380536 305 18338242677317036661 14993402 34 18408890662930012637 15310529 11 16732978738810267021 161256 15 18126851486425378718 16945 1 18410572890288199063 193761 8 17690000029215867621 20645476 183 17677344921058506014 21040471 1 18338797801739622926 23235685 24 18409449180561508887 2334 1 17978228593165654549 23402655 69 18195227942448327925 23463225 33 18261950739509821370 23552423 10 17973169430596633783 23559900 14 18342747317317919270 241688 4 17905615401862930225 2748010 2 18121498226703331167 5084963 1 18059864986101378115 528886 8 18411138047596477667 53812653 166 18270955752731755841 > <PUBCHEM_SHAPE_MULTIPOLES> 217.61 3.75 1.91 0.75 0.71 0 0.04 0 0.01 -0.05 -0.02 -0.45 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 465.244 > <PUBCHEM_SHAPE_VOLUME> 121 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000823 (2,4,6-Trihydroxybenzoic acid)